Compound Detail
CHEMBL4170680
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COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N2C(=O)CC[C@@H]2CN2CCN(C)CC2)cc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4170680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJWFUGSRILNJBR-BSMSPWIMSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
565.7
MW (Da)
4.15
ALogP
7
HBA
2
HBD
94.2
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Platelet-derived growth factor receptor beta CHEMBL1913 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 8.08 | 8.08 | 8.3 | 1 |
| Platelet-derived growth factor receptor CHEMBL2096980 | IC50 | 7.01 | 7.01 | 97.0 | 1 |
| Fibroblast growth factor receptor 1 CHEMBL3650 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1.4 | nM | 8.85 | Inhibition of human ERG | 29152045 |
| Platelet-derived growth factor receptor beta | IC50 | = | 3.2 | nM | 8.49 | Inhibition of recombinant PDGFRbeta (unknown origin) by off-chip mobility shift ... | 29152045 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 8.3 | nM | 8.08 | Inhibition of recombinant VEGFR2 (unknown origin) by off-chip mobility shift ass... | 29152045 |
| Platelet-derived growth factor receptor | IC50 | = | 97.0 | nM | 7.01 | Inhibition of PDGFR in mouse NIH/3T3 cells assessed as reduction in recombinant ... | 29152045 |
| Fibroblast growth factor receptor 1 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of recombinant FGFR1 (unknown origin) by off-chip mobility shift assa... | 29152045 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29152045 | 10.1021/acsmedchemlett.7b00164 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 29152045 | 10.1021/acsmedchemlett.7b00164 | Platelet-derived growth factor receptor | 1 |
| 29152045 | 10.1021/acsmedchemlett.7b00164 | Vascular endothelial growth factor receptor 2 | 1 |
| 29152045 | 10.1021/acsmedchemlett.7b00164 | Platelet-derived growth factor receptor beta | 1 |
| 29152045 | 10.1021/acsmedchemlett.7b00164 | Fibroblast growth factor receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine